Binding information for 3hwx_ligand_4_35.mol2(FDBF00112)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hwx_ligand_4_35.mol2 | 3hwx | 1 | -6.11 | C(O)Cc1sc[n+](C)c1C | 10 |
Structure and binding mode of 3hwx_ligand_4_35.mol2(FDBF00112)
Important binding residues for 3hwx_ligand_4_35.mol2(FDBF00112)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hwx | SER391 | -1.09 | 0.66 | -0.43 | -0.67 | -1.11 |
| 3hwx | ILE418 | -1.33 | 1.07 | -0.26 | -1.11 | -1.37 |
| 3hwx | ASP442 | -0.12 | -15.35 | -15.47 | 14.98 | -0.49 |
| 3hwx | ILE474 | -0.83 | 1.69 | 0.86 | -1.42 | -0.56 |
| 3hwx | PHE475 | -1.40 | 1.10 | -0.3 | -1.07 | -1.37 |
